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Information card for entry 2202266
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| Coordinates | 2202266.cif |
|---|---|
| Structure factors | 2202266.hkl |
| Original IUCr paper | HTML |
| Formula | C36 H50.25 Cl2 N7 O0.625 |
|---|---|
| Calculated formula | C36 H50.25 Cl2 N7 O0.625 |
| SMILES | C1CCC(CC1)c1nc(nnc1C1CCCCC1)c1cccc(n1)c1nnc(c(n1)C1CCCCC1)C1CCCCC1.ClCCl.O |
| Title of publication | 2,6-Bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine–dichloromethane–water (1/1/0.625) |
| Authors of publication | Roblou, Emmanuel; Aït-Haddou, Hassan; Sasaki, Isabelle; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 8 |
| Pages of publication | o1175 - o1177 |
| a | 12.167 ± 0.005 Å |
| b | 15.961 ± 0.005 Å |
| c | 19.293 ± 0.005 Å |
| α | 81.75 ± 0.005° |
| β | 76.04 ± 0.005° |
| γ | 76.84 ± 0.005° |
| Cell volume | 3525 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1126 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.887 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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